data_global _chemical_name_mineral 'Kornelite' loop_ _publ_author_name 'Ackermann S' 'Lazic B' 'Armbruster T' 'Doyle S' 'Grevel K D' 'Majzlan J' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 1620 _journal_page_last 1628 _publ_section_title ; Thermodynamic and crystallographic properties of kornelite [Fe2(SO4)3*~7.75H2O] and paracoquimbite [Fe2(SO4)3*9H2O] ; _database_code_amcsd 0020984 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2 S3 O19.76 H12' _cell_length_a 14.3125 _cell_length_b 20.1235 _cell_length_c 5.4310 _cell_angle_alpha 90 _cell_angle_beta 96.8133 _cell_angle_gamma 90 _cell_volume 1553.177 _exptl_crystal_density_diffrn 2.293 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Fe1 0.83024 0.10292 0.29736 1.00000 0.01770 Fe2 0.83302 0.38536 0.77282 1.00000 0.01700 S1 0.64829 0.03559 0.49200 1.00000 0.01680 S2 0.89887 0.24297 0.55670 1.00000 0.01800 S3 0.84574 -0.04884 0.07160 1.00000 0.01690 O1 0.58790 0.05702 0.67190 1.00000 0.02740 O2 0.72970 0.08181 0.50360 1.00000 0.02580 O3 0.68940 -0.03050 0.55650 1.00000 0.02990 O4 0.60000 0.03345 0.24110 1.00000 0.02850 O5 0.95540 0.26888 0.37330 1.00000 0.02890 O6 0.83580 0.29533 0.63420 1.00000 0.02550 O7 0.95800 0.21632 -0.23150 1.00000 0.03270 O8 0.83300 0.19135 0.44460 1.00000 0.02870 O9 0.90480 -0.04728 -0.12830 1.00000 0.02780 O10 0.89540 -0.07560 0.30020 1.00000 0.02500 O11 0.80990 0.01883 0.10940 1.00000 0.02750 O12 0.76220 -0.09166 0.00740 1.00000 0.02630 O13 0.94220 0.36298 0.02480 1.00000 0.03020 O14 0.57290 -0.07599 -0.06640 1.00000 0.02240 O15 0.76190 -0.15293 0.52590 1.00000 0.03780 O16 0.74570 0.14130 0.01500 1.00000 0.04580 O17 0.92060 0.06040 0.56040 1.00000 0.02530 O18 0.94370 0.12510 0.13020 1.00000 0.03200 O19 0.85290 -0.25520 0.20300 0.46000 0.06400 O20 0.86140 -0.25230 0.07200 0.24000 0.06400 O21 0.86380 -0.24730 0.83700 0.40000 0.06400 O22 0.85650 -0.25890 0.66280 0.66000 0.06400 H1 0.94100 0.33400 0.13200 1.00000 0.05000 H2 0.98100 0.39300 0.06700 1.00000 0.05000 H3 0.51500 -0.06500 -0.13700 1.00000 0.05000 H4 0.59300 -0.04400 0.02500 1.00000 0.05000 H5 0.79500 -0.12000 0.48500 1.00000 0.05000 H6 0.79200 -0.18700 0.54600 1.00000 0.05000 H7 0.71700 0.11400 -0.06700 1.00000 0.05000 H8 0.70800 0.17400 0.03600 1.00000 0.05000 H9 0.90800 0.02700 0.64700 1.00000 0.05000 H10 0.98000 0.06800 0.60600 1.00000 0.05000 H11 0.93900 0.14900 0.04200 1.00000 0.05000 H12 0.98800 0.10200 0.12600 1.00000 0.05000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.01920 0.01400 0.01960 0.00070 0.00170 -0.00140 Fe2 0.01820 0.01420 0.01820 -0.00090 0.00080 -0.00060 S1 0.01760 0.01430 0.01830 0.00130 0.00210 0.00140 S2 0.01920 0.01250 0.02230 -0.00030 0.00280 0.00030 S3 0.01620 0.01640 0.01760 0.00040 0.00070 -0.00010 O1 0.02800 0.03200 0.02400 0.01230 0.01120 0.00440 O2 0.02400 0.02200 0.03200 -0.01220 0.00590 -0.00350 O3 0.03800 0.02200 0.03200 0.00960 0.01590 0.01150 O4 0.02500 0.03600 0.02210 0.00540 -0.00750 -0.00880 O5 0.03100 0.02700 0.03100 -0.00100 0.01260 0.00910 O6 0.02200 0.01500 0.04000 0.00050 0.00740 -0.01090 O7 0.03100 0.03200 0.03300 0.00510 -0.00560 0.01210 O8 0.02100 0.02000 0.04600 -0.00450 0.00690 -0.01520 O9 0.02300 0.03500 0.02780 0.00730 0.01100 0.01070 O10 0.02100 0.03000 0.02250 0.00000 -0.00340 0.00740 O11 0.03300 0.01900 0.02910 0.00660 -0.00300 -0.00630 O12 0.02100 0.03000 0.02600 -0.01310 -0.00420 0.00080 O13 0.03100 0.03000 0.02800 -0.00990 -0.00550 0.00990 O14 0.01900 0.02400 0.02400 0.00320 0.00130 -0.00780 O15 0.04800 0.01700 0.05400 0.00600 0.03300 0.00700 O16 0.06000 0.02700 0.04400 0.00700 -0.02400 -0.00200 O17 0.02100 0.02500 0.02800 -0.00240 -0.00300 0.01060 O18 0.03500 0.02600 0.03800 0.01000 0.01600 0.01220